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Density Functional TheoryEnergetic MaterialsDensity FunctionalMolecular DynamicsElectronic StructureTheoretical and Computational ChemistryImpact SensitivityDensity Functional CalculationsRelativistic EffectsValence Bond TheoryOrganic CrystalRelativistic Effective Core PotentialsElectron Correlation EffectsElectrostatic PotentialQuantum ChemistryRelativistic Density Functional TheoryMolecular Dynamics SimulationElectronic Structure CalculationsPotential Energy SurfacesQuantum Chemical